4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one

C30H29FN4O4 — CID 171106380

About 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one

4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106380) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106380
• Molecular Formula: C30H29FN4O4
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.22
• IUPAC Name: 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCC5(N(C)C6CC6)CCC5)nc(OC)nc4c3C)c12
• InChI: InChI=1S/C30H29FN4O4/c1-5-20-22(31)10-7-17-13-19(36)14-21(23(17)20)26-16(2)25-24(28(37)39-26)27(34-29(33-25)38-4)32-15-30(11-6-12-30)35(3)18-8-9-18/h1,7,10,13-14,18,36H,6,8-9,11-12,15H2,2-4H3,(H,32,33,34)
• InChIKey: KWZUXJLMPMLCQE-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171106380) is 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCC5(N(C)C6CC6)CCC5)nc(OC)nc4c3C)c12.

What is the InChIKey of 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?

The InChIKey is KWZUXJLMPMLCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-5-20-22(31)10-7-17-13-19(36)14-21(23(17)20)26-16(2)25-24(28(37)39-26)27(34-29(33-25)38-4)32-15-30(11-6-12-30)35(3)18-8-9-18/h1,7,10,13-14,18,36H,6,8-9,11-12,15H2,2-4H3,(H,32,33,34).

What are the key properties of 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?

4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 528.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[cyclopropyl(methyl)amino]cyclobutyl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).